About azetidin-3-ylmethyl 5-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]thiophene-3-carboxylate
azetidin-3-ylmethyl 5-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]thiophene-3-carboxylate (PubChem CID 166035573) has the molecular formula C23H22N8O2S
and a molecular weight of 474.55 g/mol. Its IUPAC name is azetidin-3-ylmethyl 5-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]thiophene-3-carboxylate.
Molecular Properties
| Compound Name | azetidin-3-ylmethyl 5-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]thiophene-3-carboxylate |
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| PubChem CID | 166035573 |
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| Molecular Formula | C23H22N8O2S |
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| Molecular Weight | 474.55 g/mol |
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| Exact Mass | 474.16 |
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| IUPAC Name | azetidin-3-ylmethyl 5-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]thiophene-3-carboxylate |
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| SMILES | Cc1cccc(-c2nccc(Nc3ccnc(Nc4cc(C(=O)OCC5CNC5)cs4)n3)n2)n1 |
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| InChI | InChI=1S/C23H22N8O2S/c1-14-3-2-4-17(27-14)21-25-7-5-18(29-21)28-19-6-8-26-23(30-19)31-20-9-16(13-34-20)22(32)33-12-15-10-24-11-15/h2-9,13,15,24H,10-12H2,1H3,(H2,25,26,28,29,30,31) |
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| InChIKey | IJIAYKXAHMVKKD-UHFFFAOYSA-N |
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| XLogP | 3.56 |
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| TPSA | 126.84 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 11 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 34 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 474.55 |
| LogP ≤ 5 | 3.56 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 11 |
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Frequently Asked Questions
What is the IUPAC name of azetidin-3-ylmethyl 5-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]thiophene-3-carboxylate?
The IUPAC name of azetidin-3-ylmethyl 5-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]thiophene-3-carboxylate (CID 166035573) is azetidin-3-ylmethyl 5-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]thiophene-3-carboxylate.
What is the SMILES notation for azetidin-3-ylmethyl 5-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]thiophene-3-carboxylate?
The canonical SMILES for azetidin-3-ylmethyl 5-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]thiophene-3-carboxylate is Cc1cccc(-c2nccc(Nc3ccnc(Nc4cc(C(=O)OCC5CNC5)cs4)n3)n2)n1.
What is the InChIKey of azetidin-3-ylmethyl 5-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]thiophene-3-carboxylate?
The InChIKey is IJIAYKXAHMVKKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N8O2S/c1-14-3-2-4-17(27-14)21-25-7-5-18(29-21)28-19-6-8-26-23(30-19)31-20-9-16(13-34-20)22(32)33-12-15-10-24-11-15/h2-9,13,15,24H,10-12H2,1H3,(H2,25,26,28,29,30,31).
What are the key properties of azetidin-3-ylmethyl 5-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]thiophene-3-carboxylate?
azetidin-3-ylmethyl 5-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]thiophene-3-carboxylate has a molecular weight of 474.55 g/mol, XLogP of 3.56, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for azetidin-3-ylmethyl 5-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 166035573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).